N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 549651
• 分子式: C25H36N4OS
• 平均质量: 440.64454
• 单一同位素质量: 440.26098279
• SMILES: c1(C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)c(ncs1)C
• Canonical SMILES: CN(CCCN(C(=O)c1scnc1C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H36N4OS/c1-19-24(31-18-26-19)25(30)29(12-6-11-27(2)3)17-20-9-13-28(14-10-20)23-15-21-7-4-5-8-22(21)16-23/h4-5,7-8,18,20,23H,6,9-17H2,1-3H3
• InChIKey: YSTQXDUGKVNIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.842268
• LogD (pH = 7.4): -1.144722
• Log P: 2.8726416
• 摩尔折射率: 130.0148 cm^3
• 极化性: 49.526287 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.71
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7